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Updated: Nov 2, 2025

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
Published on: August 9, 2024
Equation of state modeling with pseudoatom molecular dynamics
A A Ovechkin1, P A Loboda1,2, A L Falkov1
1Russian Federal Nuclear Center, Zababakhin All-Russian Research Institute of Technical Physics (RFNC-VNIITF), Snezhinsk, Chelyabinsk region 456770, Russia.
Abstract:
Using a modified version of the pseudoatom molecular-dynamics approach, the silicon and oxygen equations of state were generated and then employed to construct the equation of state of silicon dioxide. The results are supported by the close agreement with ab initio simulations of the silicon pressure and experimental shock Hugoniot of silicon dioxide. Ion thermal contributions to thermodynamic functions provided by the PAMD simulations are compared to their counterparts obtained with the one-component plasma and charged-hard-sphere approximations.
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